3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide

C44H57ClN2O5S — CID 54439025

IUPAC3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(OS(=O)Nc2cc(Cl)c(O)c(C(=O)N(CC)c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C44H57ClN2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-32-51-39-30-28-36(29-31-39)43(35-24-19-17-20-25-35)52-53(50)46-37-33-40(42(48)41(45)34-37)44(49)47(4-2)38-26-21-18-22-27-38/h17-22,24-31,33-34,43,46,48H,3-16,23,32H2,1-2H3
InChIKeyWMTMVJVVLWDZGK-UHFFFAOYSA-N
MW761.47 g/mol
LogP12.37
Rot. Bonds25

About 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide

3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide (PubChem CID 54439025) has the molecular formula C44H57ClN2O5S and a molecular weight of 761.47 g/mol. Its IUPAC name is 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide
PubChem CID54439025
Molecular FormulaC44H57ClN2O5S
Molecular Weight761.47 g/mol
Exact Mass760.37
IUPAC Name3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(OS(=O)Nc2cc(Cl)c(O)c(C(=O)N(CC)c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C44H57ClN2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-32-51-39-30-28-36(29-31-39)43(35-24-19-17-20-25-35)52-53(50)46-37-33-40(42(48)41(45)34-37)44(49)47(4-2)38-26-21-18-22-27-38/h17-22,24-31,33-34,43,46,48H,3-16,23,32H2,1-2H3
InChIKeyWMTMVJVVLWDZGK-UHFFFAOYSA-N
XLogP12.37
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.47
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene
CID 18724561
2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene
CID 91080441
nonyl 2-[ethyl(phenyl)carbamoyl]benzoate
CID 91720156
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
1-benzhydryl-3-(4-decoxyphenyl)urea
CID 4304974
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058
N-ethyl-4-(2-phenoxyethoxy)-N-phenylbenzamide
CID 4952665
2,6-dichloro-4-[(4-dodecoxyphenyl)methyl]phenol
CID 20650414
N-ethyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-N-phenylbenzamide
CID 54838884
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
2-amino-N-ethyl-4-methoxy-N-phenylbenzamide
CID 115412453
octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide?
The IUPAC name of 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide (CID 54439025) is 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide.
What is the SMILES notation for 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide?
The canonical SMILES for 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide is CCCCCCCCCCCCCCCCOc1ccc(C(OS(=O)Nc2cc(Cl)c(O)c(C(=O)N(CC)c3ccccc3)c2)c2ccccc2)cc1.
What is the InChIKey of 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide?
The InChIKey is WMTMVJVVLWDZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57ClN2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-32-51-39-30-28-36(29-31-39)43(35-24-19-17-20-25-35)52-53(50)46-37-33-40(42(48)41(45)34-37)44(49)47(4-2)38-26-21-18-22-27-38/h17-22,24-31,33-34,43,46,48H,3-16,23,32H2,1-2H3.
What are the key properties of 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide?
3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide has a molecular weight of 761.47 g/mol, XLogP of 12.37, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide is sourced from PubChem (CID 54439025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).